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<div class="section" id="module-quippy">
<span id="quip-and-quippy-documentation"></span><h1>QUIP and quippy documentation<a class="headerlink" href="#module-quippy" title="Permalink to this headline">¶</a></h1>
<p>The <code class="docutils literal notranslate"><span class="pre">QUIP</span></code> package (<a class="reference external" href="https://github.com/libAtoms/QUIP">GitHub</a>) is a
collection of software tools to carry out molecular dynamics
simulations. It implements a variety of interatomic potentials and
tight binding quantum mechanics, and is also able to call external
packages, and serve as plugins to other software such as <a class="reference external" href="http://lammps.sandia.gov">LAMMPS</a>, <a class="reference external" href="http://www.cp2k.org">CP2K</a> and also
the python framework <a class="reference external" href="https://wiki.fysik.dtu.dk/ase">ASE</a>.  Various
hybrid combinations are also supported in the style of QM/MM, with a
particular focus on materials systems such as metals and
semiconductors.</p>
<p><code class="docutils literal notranslate"><span class="pre">quippy</span></code> is a Python interface to <code class="docutils literal notranslate"><span class="pre">QUIP</span></code> that provides deep access to
most of the Fortran types and routines. The quippy interface is principally
maintained by <a class="reference external" href="http://www.warwick.ac.uk/jrkermode">James Kermode</a>.</p>
<dl class="docutils">
<dt>Long term support of the package is ensured by:</dt>
<dd><ul class="first last simple">
<li>Noam Bernstein (Naval Research Laboratory)</li>
<li>Gabor Csanyi (University of Cambridge)</li>
<li>James Kermode (University of Warwick)</li>
</ul>
</dd>
</dl>
<p>Portions of this code were written by: Albert Bartok-Partay, Livia
Bartok-Partay, Federico Bianchini, Anke Butenuth, Marco Caccin,
Silvia Cereda, Gabor Csanyi, Alessio Comisso, Tom Daff, ST John,
Chiara Gattinoni, Gianpietro Moras, James Kermode, Letif Mones,
Alan Nichol, David Packwood, Lars Pastewka, Giovanni Peralta, Ivan
Solt, Oliver Strickson, Wojciech Szlachta, Csilla Varnai, Steven
Winfield.</p>
<p>Copyright 2006-2016.</p>
<p>Most of the publicly available version is released under the GNU
General Public license, version 2, with some portions in the public
domain.</p>
</div>
<div class="section" id="features">
<h1>Features<a class="headerlink" href="#features" title="Permalink to this headline">¶</a></h1>
<p>The following interatomic potentials are presently coded or linked in QUIP:</p>
<ul class="simple">
<li>EAM (fcc metals)</li>
<li>Fanourgakis-Xantheas (water)</li>
<li>Finnis-Sinclair (bcc metals)</li>
<li>Flikkema-Bromley</li>
<li>GAP (Gaussian Approximation Potentials: general many-body)</li>
<li>Guggenheim-!McGlashan</li>
<li>Brenner (carbon)</li>
<li>OpenKIM (general interface)</li>
<li>Lennard-Jones</li>
<li>Morse</li>
<li>Partridge-Schwenke (water monomer)</li>
<li>Stillinger-Weber (carbon, silicon, germanium)</li>
<li>SiMEAM (silicon)</li>
<li>Sutton-Chen</li>
<li>Tangney-Scandolo (silica, titania etc)</li>
<li>Tersoff (silicon, carbon)</li>
</ul>
<p>The following tight-binding functional forms and parametrisations are implemented:</p>
<ul class="simple">
<li>Bowler</li>
<li>DFTB</li>
<li>GSP</li>
<li>NRL-TB</li>
</ul>
<p>The following external packages can be called:</p>
<ul class="simple">
<li>CASTEP</li>
<li>VASP</li>
<li>CP2K</li>
<li>ASAP</li>
<li>ASE (recent version, 3.11+, recommended)</li>
<li>Molpro</li>
</ul>
</div>
<div class="section" id="contents">
<h1>Contents<a class="headerlink" href="#contents" title="Permalink to this headline">¶</a></h1>
<div class="toctree-wrapper compound">
<ul>
<li class="toctree-l1"><a class="reference internal" href="intro.html">Introduction to <code class="docutils literal notranslate"><span class="pre">quippy</span></code></a><ul>
<li class="toctree-l2"><a class="reference internal" href="intro.html#overview-of-libatoms-and-quip">Overview of <code class="docutils literal notranslate"><span class="pre">libAtoms</span></code> and <code class="docutils literal notranslate"><span class="pre">QUIP</span></code></a></li>
<li class="toctree-l2"><a class="reference internal" href="intro.html#scripting-interfaces">Scripting interfaces</a></li>
<li class="toctree-l2"><a class="reference internal" href="intro.html#overview-of-quippy-capabilities">Overview of <code class="docutils literal notranslate"><span class="pre">quippy</span></code> capabilities</a></li>
<li class="toctree-l2"><a class="reference internal" href="intro.html#interoperability-between-electronic-structure-codes">Interoperability between electronic structure codes</a></li>
<li class="toctree-l2"><a class="reference internal" href="intro.html#summary-and-conclusions">Summary and Conclusions</a></li>
<li class="toctree-l2"><a class="reference internal" href="intro.html#references">References</a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="install.html">Installation of QUIP and quippy</a><ul>
<li class="toctree-l2"><a class="reference internal" href="install.html#precompiled-containers">Precompiled Containers</a></li>
<li class="toctree-l2"><a class="reference internal" href="install.html#compilation-instructions">Compilation Instructions</a></li>
<li class="toctree-l2"><a class="reference internal" href="install.html#custom-settings">Custom settings</a></li>
<li class="toctree-l2"><a class="reference internal" href="install.html#common-problems">Common Problems</a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="Tutorials/index.html">Tutorials</a><ul>
<li class="toctree-l2"><a class="reference internal" href="Tutorials/Introduction.html">Getting started with <code class="docutils literal notranslate"><span class="pre">Atoms</span></code></a></li>
<li class="toctree-l2"><a class="reference internal" href="Tutorials/quippy-ase-interoperability.html">Interoperability with Atomic Simulation Environment</a></li>
<li class="toctree-l2"><a class="reference internal" href="Tutorials/tutorial.html">Introductory Tutorial</a></li>
<li class="toctree-l2"><a class="reference internal" href="Tutorials/quippy-descriptor-tutorial.html">Using Quippy to compute descriptors of atomic environments</a></li>
<li class="toctree-l2"><a class="reference internal" href="Tutorials/adglass.html">Molecular Dynamics Simulation of Fracture in Quartz</a></li>
<li class="toctree-l2"><a class="reference internal" href="Tutorials/adaptive-qmmm.html">Adaptive QM/MM MD of Fracture in Silicon</a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="quippy.html">Quippy library reference</a><ul>
<li class="toctree-l2"><a class="reference internal" href="quippy.html#core-functionality">Core functionality</a></li>
<li class="toctree-l2"><a class="reference internal" href="quippy.html#structure-generation-manipulation-and-analysis">Structure generation, manipulation and analysis</a></li>
<li class="toctree-l2"><a class="reference internal" href="quippy.html#molecular-dynamics">Molecular Dynamics</a></li>
<li class="toctree-l2"><a class="reference internal" href="quippy.html#additional-tools-for-potentials">Additional tools for Potentials</a></li>
<li class="toctree-l2"><a class="reference internal" href="quippy.html#mathematical-and-optimisation-tools">Mathematical and optimisation tools</a></li>
<li class="toctree-l2"><a class="reference internal" href="quippy.html#units-data-and-constants">Units, Data and Constants</a></li>
<li class="toctree-l2"><a class="reference internal" href="quippy.html#low-level-routines-and-datatypes">Low level routines and datatypes</a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="visualisation.html">Visualisation Tools</a><ul>
<li class="toctree-l2"><a class="reference internal" href="qlab.html">Interactive visualisation of atomic systems with <code class="docutils literal notranslate"><span class="pre">qlab</span></code></a></li>
<li class="toctree-l2"><a class="reference internal" href="atomeye.html">AtomEye atomistic configuration viewer</a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="fortran_wrapper.html">Appendix: wrapping Fortran 90 Code</a><ul>
<li class="toctree-l2"><a class="reference internal" href="f90doc.html"><code class="docutils literal notranslate"><span class="pre">f90doc</span></code> — Fortran 90 source code scanner</a></li>
<li class="toctree-l2"><a class="reference internal" href="f2py_wrapper_gen.html"><code class="docutils literal notranslate"><span class="pre">f2py_wrapper_gen</span></code> — Fortran 90 source code wrapping</a></li>
<li class="toctree-l2"><a class="reference internal" href="patch_f2py.html"><code class="docutils literal notranslate"><span class="pre">patch_f2py</span></code> — modify <code class="docutils literal notranslate"><span class="pre">numpy.f2py</span></code> at runtime</a></li>
<li class="toctree-l2"><a class="reference internal" href="oo_fortran.html">Fortran 90 derived-type support</a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="teach_sparse.html">Command line options of the teach_sparse main program</a><ul>
<li class="toctree-l2"><a class="reference internal" href="teach_sparse.html#main-options">Main options</a></li>
<li class="toctree-l2"><a class="reference internal" href="teach_sparse.html#gap-options">GAP options</a></li>
</ul>
</li>
</ul>
</div>
</div>
<div class="section" id="indices-and-tables">
<h1>Indices and tables<a class="headerlink" href="#indices-and-tables" title="Permalink to this headline">¶</a></h1>
<ul class="simple">
<li><a class="reference internal" href="genindex.html"><span class="std std-ref">Index</span></a></li>
<li><a class="reference internal" href="py-modindex.html"><span class="std std-ref">Module Index</span></a></li>
<li><a class="reference internal" href="search.html"><span class="std std-ref">Search Page</span></a></li>
<li><a class="reference external" href="_modules/index.html">Module Source Code</a></li>
</ul>
</div>


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